Tetramethrin_1R_CONF78_water

Title:	Tetramethrin_1R_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404072
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF78_water
O	0.510915	1.873933	-1.120089
O	0.639302	1.531535	1.087330
O	-1.642729	0.110068	-2.515841
O	-2.359711	2.167279	1.475102
N	-1.765545	1.434910	-0.635120
C	3.682449	1.048665	0.538774
C	2.998681	-0.279083	0.461913
C	2.456614	0.897451	-0.343619
C	3.616637	1.813858	1.838084
C	4.983966	1.263939	-0.196189
C	3.548059	-1.430753	-0.277754
C	1.139624	1.455191	-0.010134
C	3.536491	-2.710017	0.111022
C	-0.795137	2.418747	-0.999948
C	4.103133	-3.780485	-0.773109
C	2.975845	-3.209373	1.407107
C	-3.003187	-0.509240	-0.608607
C	-3.211442	0.097900	0.560302
C	-3.601724	-1.803609	-1.015597
C	-4.100035	-0.402119	1.637110
C	-4.192768	-2.496928	0.213102
C	-4.981847	-1.526873	1.090761
C	-2.072814	0.322809	-1.409098
C	-2.419055	1.351487	0.590205
H	2.405976	-0.517418	1.338533
H	2.668398	0.866141	-1.406162
H	3.596435	2.890795	1.660905
H	4.509954	1.596286	2.426521
H	2.755946	1.555382	2.450035
H	5.002390	0.795166	-1.178714
H	5.817933	0.862035	0.382551
H	5.164824	2.330699	-0.338852
H	3.987356	-1.205149	-1.245168
H	-1.019657	2.821011	-1.984368
H	-0.829816	3.231468	-0.275241
H	4.918050	-4.311697	-0.274926
H	4.484336	-3.380829	-1.712483
H	3.345236	-4.532112	-1.009247
H	3.728079	-3.790741	1.946014
H	2.136519	-3.886277	1.227948
H	2.630632	-2.421484	2.073296
H	-4.374908	-1.624089	-1.769216
H	-2.850643	-2.434396	-1.496547
H	-3.488372	-0.758649	2.471879
H	-4.708053	0.412653	2.036897
H	-4.833540	-3.319688	-0.105460
H	-3.382424	-2.938104	0.800022
H	-5.443012	-2.063367	1.920682
H	-5.797200	-1.093139	0.505419

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.342617
O1	C14	1.420221
O2	C12	1.208544
O3	C23	1.206280
O4	C24	1.205023
N5	C24	1.391207
N5	C23	1.389325
N5	C14	1.429240
C6	C7	1.495447
C6	C9	1.509324
C6	C10	1.510119
C6	C8	1.517944
C7	C8	1.525435
C7	H25	1.084696
C7	C11	1.474879
C8	C12	1.468587
C8	H26	1.083896
C9	H28	1.091609
C9	H27	1.091601
C9	H29	1.087236
C10	H31	1.091773
C10	H32	1.091347
C10	H30	1.088780
C11	C13	1.337085
C11	H33	1.086172
C13	C16	1.497837
C13	C15	1.499557
C14	H34	1.086880
C14	H35	1.089458
C15	H37	1.089708
C15	H36	1.092915
C15	H38	1.093212
C16	H41	1.088002
C16	H39	1.092825
C16	H40	1.093053
C17	C18	1.333543
C17	C19	1.482996
C17	C23	1.482796
C18	C24	1.483325
C18	C20	1.482947
C19	H43	1.092395
C19	C21	1.529616
C19	H42	1.094524
C20	H44	1.094570
C20	C22	1.530085
C20	H45	1.092414
C21	H46	1.090415
C21	C22	1.527723
C21	H47	1.093512
C22	H49	1.093413
C22	H48	1.090536

Solvation input


CPCM Dielectric	-0.04088429Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86969835	Eh
Nuclear Repulsion	2110.96461195	Eh
Electronic Energy	-3205.83431030	Eh
One Electron Energy	-5684.68666959	Eh
Two Electron Energy	2478.85235929	Eh
Potential Energy	-2184.91020956	Eh
Kinetic Energy	1090.04051120	Eh
Virial Ratio	2.00443028
Dispersion correction	-0.022648190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.66711	-18.96842	-0.30131
y	-19.53842	18.11063	-1.42779
z	6.75013	-7.02546	-0.27533
μ [Debye]			3.77454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86969835	Eh
Final Single Point Energy	-1094.89234654
CPCM Dielectric	-0.04088429	Eh
Nuclear Repulsion	2110.96461195	Eh
Dispersion correction	-0.022648190	Eh

Report data

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